Chem
J-GLOBAL ID:200907000668722539   Nikkaji number:J1.541.411A

Cbz-L-Val-[(3S,4S)-N2-(4-Methoxybenzyl)-3-hydroxy-4-benzyl-D-A2bu*-]-L-Val-(2,4-dimethoxybenzyl)NH2

Cbz-L-Val-[(3S,4S)-N2-(4-メトキシベンジル)-3-ヒドロキシ-4-ベンジル-D-A2bu*-]-L-Val-(2,4-ジメトキシベンジル)NH2
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C46H59N5O9
Molecular formula furigana: C46-H59-N5-O9
Molecular weight: 826.004
InChI: InChI=1S/C46H59N5O9/c1-29(2)39(43(53)48-27-34-20-23-36(58-6)25-38(34)59-7)50-45(55)41(47-26-32-18-21-35(57-5)22-19-32)42(52)37(24-31-14-10-8-11-15-31)49-44(54)40(30(3)4)51-46(56)60-28-33-16-12-9-13-17-33/h8-23,25,29-30,37,39-42,47,52H,24,26-28H2,1-7H3,(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t37-,39-,40-,41+,42-/m0/s1
InChI key: KIJRERBNEAWDHI-YPSZZAMQSA-N
SMILES: COc1ccc(CN[C@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccc(OC)cc2OC)cc1
Systematic name  (3):
  • Cbz-L-Val-[(3S,4S)-N2-(4-メトキシベンジル)-3-ヒドロキシ-4-ベンジル-D-A2bu*-]-L-Val-(2,4-ジメトキシベンジル)NH2
  • ベンジル N-[(1S)-1-{[(2S,3S,4R)-4-{[(1S)-1-{[(2,4-ジメトキシフェニル)メチル]カルバモイル}-2-メチルプロピル]カルバモイル}-3-ヒドロキシ-4-{[(4-メトキシフェニル)メチル]アミノ}-1-フェニルブタン-2-イル]カルバモイル}-2-メチルプロピル]カルバマート
  • benzyl N-[(1S)-1-{[(2S,3S,4R)-4-{[(1S)-1-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-hydroxy-4-{[(4-methoxyphenyl)methyl]amino}-1-phenylbutan-2-yl]carbamoyl}-2-methylpropyl]carbamate
Other name (1):
  • Cbz-L-Val-[(3S,4S)-N2-(4-Methoxybenzyl)-3-hydroxy-4-benzyl-D-A2bu*-]-L-Val-(2,4-dimethoxybenzyl)NH2
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